Publication detail
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
KULOVANÁ, E. RICHTERA, L. HERMANOVÁ, S. JANČÁŘ, J.
Original Title
Molecular modelling - structure and properties of (un)saturated N-heterocyclic carbenes
Type
abstract
Language
English
Original Abstract
To confirm the behaviour of carbenes and their precursors based on chlorides selected molecular orbitals and electrostatic potential maps were calculated. Subsequently, geometry optimization at RHF and DFT level was performed. The calculations were extended by different DFT funtionals with 6-31G(d) basis set.
Keywords
electrostatic potential map, geometry optimization, RHF methods, DFT methods, infrared spectroscopy
Authors
KULOVANÁ, E.; RICHTERA, L.; HERMANOVÁ, S.; JANČÁŘ, J.
Released
17. 8. 2011
Publisher
Česká společnost chemická
Location
Praha
ISBN
0009-2770
Periodical
Chemické listy
Year of study
105
Number
18
State
Czech Republic
Pages from
s919
Pages to
s920
Pages count
1